[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
Internal ID | 7fb6735a-f963-4ec7-850b-811ee14b0343 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
IUPAC Name | [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C(CC5(C(O5)(C)C)C)OC(=O)C |
SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)OC(=O)C)C)[C@@H](C[C@]5(C(O5)(C)C)C)OC(=O)C |
InChI | InChI=1S/C32H46O6/c1-18(27(37-20(3)34)17-32(8)29(4,5)38-32)23-9-10-24-28-25(12-14-31(23,24)7)30(6)13-11-22(35)15-21(30)16-26(28)36-19(2)33/h11,13,15,18,23-28H,9-10,12,14,16-17H2,1-8H3/t18-,23+,24-,25-,26+,27+,28-,30-,31+,32-/m0/s1 |
InChI Key | XCSBPCUQANGXSM-LLEUDWDYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H46O6 |
Molecular Weight | 526.70 g/mol |
Exact Mass | 526.32943918 g/mol |
Topological Polar Surface Area (TPSA) | 82.20 Ų |
XlogP | 6.00 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.09% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.89% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.70% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.45% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.05% | 97.25% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.03% | 93.04% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 87.83% | 97.79% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.65% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.40% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.21% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.53% | 97.28% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.41% | 95.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.98% | 92.95% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.42% | 97.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.95% | 94.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.34% | 92.62% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 80.94% | 98.59% |
CHEMBL5028 | O14672 | ADAM10 | 80.65% | 97.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.62% | 94.75% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.20% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Petunia integrifolia |
PubChem | 163027998 |
LOTUS | LTS0070359 |
wikiData | Q105325382 |